Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-685079

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-685079
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 59
  • Number of elements: 2
  • Element list: ['Nb', 'N']
  • Chemical System: N-Nb
  • Density: 7.9868614426568705
  • Atomic Density: 0.0846799617637398
  • Unit Cell Volume: 696.7409853657251
  • Molar Volume: 7.111647944294063
  • Full Formula: Nb32 N27
  • Reduced Formula: Nb32N27
  • Formula Anonymous: A27B32
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -606.08155786
  • Final energy per atom: -10.272568777288136
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.